(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate

C23H25Cl2N3O7S — CID 15340637

IUPAC(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate
SMILESCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cnc(OCCN3CCOCC3)c1Cl)S2(=O)=O
InChIInChI=1S/C23H25Cl2N3O7S/c1-14(2)15-4-3-5-17-18(15)22(29)28(36(17,31)32)13-35-23(30)19-16(24)12-26-21(20(19)25)34-11-8-27-6-9-33-10-7-27/h3-5,12,14H,6-11,13H2,1-2H3
InChIKeyZSBIAVHISMFYJZ-UHFFFAOYSA-N
MW558.44 g/mol
LogP3.18
Rot. Bonds8

About (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate

(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate (PubChem CID 15340637) has the molecular formula C23H25Cl2N3O7S and a molecular weight of 558.44 g/mol. Its IUPAC name is (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Name(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate
PubChem CID15340637
Molecular FormulaC23H25Cl2N3O7S
Molecular Weight558.44 g/mol
Exact Mass557.08
IUPAC Name(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate
SMILESCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cnc(OCCN3CCOCC3)c1Cl)S2(=O)=O
InChIInChI=1S/C23H25Cl2N3O7S/c1-14(2)15-4-3-5-17-18(15)22(29)28(36(17,31)32)13-35-23(30)19-16(24)12-26-21(20(19)25)34-11-8-27-6-9-33-10-7-27/h3-5,12,14H,6-11,13H2,1-2H3
InChIKeyZSBIAVHISMFYJZ-UHFFFAOYSA-N
XLogP3.18
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate?
The IUPAC name of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate (CID 15340637) is (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate.
What is the SMILES notation for (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate?
The canonical SMILES for (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate is CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cnc(OCCN3CCOCC3)c1Cl)S2(=O)=O.
What is the InChIKey of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate?
The InChIKey is ZSBIAVHISMFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O7S/c1-14(2)15-4-3-5-17-18(15)22(29)28(36(17,31)32)13-35-23(30)19-16(24)12-26-21(20(19)25)34-11-8-27-6-9-33-10-7-27/h3-5,12,14H,6-11,13H2,1-2H3.
What are the key properties of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate?
(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate has a molecular weight of 558.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 3,5-dichloro-2-(2-morpholin-4-ylethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 15340637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).